7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one

C13H16N2OS — CID 123817515

IUPAC7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one
SMILESC=Cc1sc2c(c1C(=C)C)NCC(C)NC2=O
InChIInChI=1S/C13H16N2OS/c1-5-9-10(7(2)3)11-12(17-9)13(16)15-8(4)6-14-11/h5,8,14H,1-2,6H2,3-4H3,(H,15,16)
InChIKeyYKDJYWHNICKWMA-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.97
Rot. Bonds2

About 7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one

7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one (PubChem CID 123817515) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one
PubChem CID123817515
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one
SMILESC=Cc1sc2c(c1C(=C)C)NCC(C)NC2=O
InChIInChI=1S/C13H16N2OS/c1-5-9-10(7(2)3)11-12(17-9)13(16)15-8(4)6-14-11/h5,8,14H,1-2,6H2,3-4H3,(H,15,16)
InChIKeyYKDJYWHNICKWMA-UHFFFAOYSA-N
XLogP2.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one (CID 123817515) is 7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one is C=Cc1sc2c(c1C(=C)C)NCC(C)NC2=O.
What is the InChIKey of 7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one?
The InChIKey is YKDJYWHNICKWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-5-9-10(7(2)3)11-12(17-9)13(16)15-8(4)6-14-11/h5,8,14H,1-2,6H2,3-4H3,(H,15,16).
What are the key properties of 7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one?
7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one has a molecular weight of 248.35 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-3-methyl-8-prop-1-en-2-yl-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 123817515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).